2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine

C21H28N2 — CID 22131730

IUPAC2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine
SMILESC=C(CC)CCc1ccc(-c2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C21H28N2/c1-4-6-7-8-19-15-22-21(23-16-19)20-13-11-18(12-14-20)10-9-17(3)5-2/h11-16H,3-10H2,1-2H3
InChIKeyZGPFISUMLLGBCP-UHFFFAOYSA-N
MW308.47 g/mol
LogP5.78
Rot. Bonds9

About 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine

2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine (PubChem CID 22131730) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine
PubChem CID22131730
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC Name2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine
SMILESC=C(CC)CCc1ccc(-c2ncc(CCCCC)cn2)cc1
InChIInChI=1S/C21H28N2/c1-4-6-7-8-19-15-22-21(23-16-19)20-13-11-18(12-14-20)10-9-17(3)5-2/h11-16H,3-10H2,1-2H3
InChIKeyZGPFISUMLLGBCP-UHFFFAOYSA-N
XLogP5.78
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.47
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-butyl-2-(4-butylphenyl)pyrimidine
CID 614558
4-[4-[4-(5-pentylpyrimidin-2-yl)phenyl]phenyl]butanoic acid
CID 70191963
2-(4-butylphenyl)-5-propylpyrimidine
CID 611185

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine (CID 22131730) is 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine is C=C(CC)CCc1ccc(-c2ncc(CCCCC)cn2)cc1.
What is the InChIKey of 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine?
The InChIKey is ZGPFISUMLLGBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2/c1-4-6-7-8-19-15-22-21(23-16-19)20-13-11-18(12-14-20)10-9-17(3)5-2/h11-16H,3-10H2,1-2H3.
What are the key properties of 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine?
2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine has a molecular weight of 308.47 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylidenepentyl)phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 22131730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).